N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C26H31ClN8O3S — CID 134455666

About N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134455666) has the molecular formula C26H31ClN8O3S and a molecular weight of 571.11 g/mol. Its IUPAC name is N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134455666
• Molecular Formula: C26H31ClN8O3S
• Molecular Weight: 571.11 g/mol
• Exact Mass: 570.19
• IUPAC Name: N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: Cc1ncc(Nc2cc(Nc3ccc(Cl)cc3N(C)S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc1C
• InChI: InChI=1S/C26H31ClN8O3S/c1-15-16(2)29-23(14-28-15)32-22-13-20(31-19-10-9-18(27)12-21(19)34(4)39(5,36)37)25-26(33-22)35(17(3)30-25)24-8-6-7-11-38-24/h9-10,12-14,24H,6-8,11H2,1-5H3,(H2,29,31,32,33)
• InChIKey: NZYCWMFJFODJAV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.11
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134455666) is N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1ncc(Nc2cc(Nc3ccc(Cl)cc3N(C)S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc1C.

What is the InChIKey of N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is NZYCWMFJFODJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O3S/c1-15-16(2)29-23(14-28-15)32-22-13-20(31-19-10-9-18(27)12-21(19)34(4)39(5,36)37)25-26(33-22)35(17(3)30-25)24-8-6-7-11-38-24/h9-10,12-14,24H,6-8,11H2,1-5H3,(H2,29,31,32,33).

What are the key properties of N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 571.11 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[[5-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134455666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).